7YXZ

Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Coenzyme A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-08-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9686
Spacegroup name	C 2 2 21
Unit cell lengths	76.365, 125.542, 118.577
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.243 - 1.779
R-factor	0.1872
Rwork	0.186
R-free	0.21770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5o06
RMSD bond length	0.007
RMSD bond angle	1.079
Data reduction software	XDS
Data scaling software	Aimless (0.5.1)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.9)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	118.580	118.580	2.180
High resolution limit [Å]	1.779	3.080	1.780
Rmerge	0.056	0.026	0.334
Rmeas	0.061	0.029	0.362
Rpim	0.023	0.011	0.139
Total number of observations		70253	165482
Number of reflections	54888	10854	24767
<I/σ(I)>	21.2	58	5.2
Completeness [%]	100.0	99.9	100
Redundancy	6.7	6.5	6.7
CC(1/2)	0.999	0.999	0.975

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	292	0.2 M Sodium bromide, 20-24 % PEG3350, 0.1 M Bis-Tris propane pH 7.0